MassBank Record: HB001330

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Antipyrine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB001330
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Antipyrine
CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CC1=CC(=O)N(N1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: CHEMSPIDER 2121
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.661 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0a4i-5900000000-8d9031f8bdf67f8ff52d
PK$ANNOTATION: 55.0177 C3H3O+ 1 55.0178 -3.18
  56.0492 C3H6N+ 1 56.0495 -4.5
  58.0649 C3H8N+ 1 58.0651 -4.14
  65.0384 C5H5+ 1 65.0386 -2.99
  68.0493 C4H6N+ 1 68.0495 -2.35
  69.0571 C4H7N+ 1 69.0573 -2.35
  70.065 C4H8N+ 1 70.0651 -1.71
  77.0385 C6H5+ 1 77.0386 -1.2
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0447 C4H5N2+ 1 81.0447 -0.59
  91.0542 C7H7+ 1 91.0542 -0.36
  92.0495 C6H6N+ 1 92.0495 0.06
  93.0333 C6H5O+ 1 93.0335 -1.72
  93.0575 C6H7N+ 1 93.0573 2.4
  94.0651 C6H8N+ 1 94.0651 0.24
  95.049 C6H7O+ 1 95.0491 -1
  95.0603 C5H7N2+ 1 95.0604 -0.47
  96.0444 C5H6NO+ 1 96.0444 0.38
  96.0681 C5H8N2+ 1 96.0682 -0.71
  98.06 C5H8NO+ 1 98.06 -0.65
  103.0542 C8H7+ 1 103.0542 -0.33
  104.0494 C7H6N+ 1 104.0495 -0.38
  105.0334 C7H5O+ 1 105.0335 -1.05
  105.0447 C6H5N2+ 1 105.0447 -0.57
  105.0572 C7H7N+ 1 105.0573 -0.96
  105.0699 C8H9+ 1 105.0699 0.02
  106.065 C7H8N+ 1 106.0651 -0.81
  107.0606 C6H7N2+ 1 107.0604 1.67
  115.0542 C9H7+ 1 115.0542 -0.37
  117.0573 C8H7N+ 1 117.0573 -0.17
  117.0698 C9H9+ 1 117.0699 -0.52
  118.0651 C8H8N+ 1 118.0651 -0.54
  120.0441 C7H6NO+ 1 120.0444 -2.27
  120.0808 C8H10N+ 1 120.0808 -0.18
  128.0495 C9H6N+ 1 128.0495 0.24
  129.0572 C9H7N+ 1 129.0573 -0.94
  130.0651 C9H8N+ 1 130.0651 -0.58
  131.0603 C8H7N2+ 1 131.0604 -0.43
  131.0729 C9H9N+ 1 131.073 -0.69
  132.0441 C8H6NO+ 1 132.0444 -2.23
  132.0682 C8H8N2+ 1 132.0682 0.04
  132.0807 C9H10N+ 1 132.0808 -0.67
  133.0521 C8H7NO+ 1 133.0522 -0.94
  133.0761 C8H9N2+ 1 133.076 0.4
  134.0964 C9H12N+ 1 134.0964 -0.52
  143.0726 C10H9N+ 1 143.073 -2.17
  144.0808 C10H10N+ 1 144.0808 0.39
  145.065 C10H9O+ 1 145.0648 1.26
  145.076 C9H9N2+ 1 145.076 -0.44
  146.0837 C9H10N2+ 1 146.0838 -1.18
  146.0963 C10H12N+ 1 146.0964 -0.67
  147.0916 C9H11N2+ 1 147.0917 -0.34
  149.0707 C8H9N2O+ 1 149.0709 -1.32
  155.0603 C10H7N2+ 1 155.0604 -0.39
  157.0523 C10H7NO+ 1 157.0522 0.83
  159.0548 C9H7N2O+ 1 159.0553 -2.92
  159.0918 C10H11N2+ 1 159.0917 1.06
  161.1072 C10H13N2+ 1 161.1073 -0.57
  172.0756 C11H10NO+ 1 172.0757 -0.44
  173.0709 C10H9N2O+ 1 173.0709 -0.24
  174.0788 C10H10N2O+ 1 174.0788 -0.05
  189.1021 C11H13N2O+ 1 189.1022 -0.77
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  55.0177 48648.6015625 31.0
  56.0492 1541290.0 999.0
  58.0649 677707.0 439.0
  65.0384 278629.0 180.0
  68.0493 50096.0 32.0
  69.0571 55724.0 36.0
  70.065 17269.19921875 11.0
  77.0385 684795.0 443.0
  79.0542 126584.0 82.0
  81.0447 128364.0 83.0
  91.0542 247437.0 160.0
  92.0495 77781.3984375 50.0
  93.0333 21042.30078125 13.0
  93.0575 29057.80078125 18.0
  94.0651 47081.80078125 30.0
  95.049 152651.0 98.0
  95.0603 142605.0 92.0
  96.0444 38583.5 25.0
  96.0681 248438.0 161.0
  98.06 244479.0 158.0
  103.0542 198111.0 128.0
  104.0494 1033630.0 669.0
  105.0334 52453.6015625 33.0
  105.0447 377269.0 244.0
  105.0572 81869.3984375 53.0
  105.0699 54742.30078125 35.0
  106.065 1149710.0 745.0
  107.0606 20911.099609375 13.0
  115.0542 174756.0 113.0
  117.0573 184762.0 119.0
  117.0698 335248.0 217.0
  118.0651 380427.0 246.0
  120.0441 18417.599609375 11.0
  120.0808 237863.0 154.0
  128.0495 27292.19921875 17.0
  129.0572 129512.0 83.0
  130.0651 524676.0 340.0
  131.0603 180985.0 117.0
  131.0729 272271.0 176.0
  132.0441 14551.7998046875 9.0
  132.0682 162984.0 105.0
  132.0807 112966.0 73.0
  133.0521 83486.0 54.0
  133.0761 19054.900390625 12.0
  134.0964 43258.80078125 28.0
  143.0726 38237.5 24.0
  144.0808 202611.0 131.0
  145.065 58468.30078125 37.0
  145.076 217953.0 141.0
  146.0837 211400.0 137.0
  146.0963 23820.5 15.0
  147.0916 488158.0 316.0
  149.0707 31725.0 20.0
  155.0603 17614.599609375 11.0
  157.0523 40791.3984375 26.0
  159.0548 32495.80078125 21.0
  159.0918 21815.599609375 14.0
  161.1072 43217.1015625 28.0
  172.0756 30393.80078125 19.0
  173.0709 58181.80078125 37.0
  174.0788 137531.0 89.0
  189.1021 200398.0 129.0
//